./iterations/neb0_image07_iter94_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:51:43
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.221 0.490- 6 1.65 5 1.65
2 0.557 0.465 0.403- 8 1.63 6 1.64
3 0.327 0.353 0.680- 7 1.65 5 1.65
4 0.370 0.586 0.547- 7 1.65 8 1.65
5 0.331 0.223 0.578- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.600 0.312 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.298 0.515 0.678- 14 1.48 13 1.49 3 1.65 4 1.65
8 0.504 0.611 0.453- 16 1.49 17 1.50 2 1.63 4 1.65
9 0.327 0.100 0.662- 5 1.49
10 0.216 0.231 0.483- 5 1.50
11 0.660 0.255 0.322- 6 1.48
12 0.694 0.321 0.560- 6 1.49
13 0.152 0.541 0.668- 7 1.49
14 0.355 0.569 0.804- 7 1.48
15 0.352 0.822 0.427- 18 0.76
16 0.484 0.683 0.324- 8 1.49
17 0.606 0.684 0.535- 8 1.50
18 0.308 0.780 0.472- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470585550 0.221452370 0.490289370
0.557138900 0.464587050 0.402989010
0.326627120 0.352993720 0.679824320
0.369822680 0.585750020 0.546819410
0.331091040 0.223246550 0.578005110
0.600158220 0.312394190 0.445263820
0.298206750 0.515429800 0.677704780
0.503769020 0.610779760 0.452992080
0.326975340 0.100300070 0.662111120
0.215776380 0.230618290 0.482834620
0.659518040 0.255393530 0.322309740
0.694228560 0.320540600 0.560264270
0.152017570 0.541187620 0.667844520
0.354917450 0.569302580 0.803898160
0.351826980 0.822251180 0.426801730
0.483781780 0.682502260 0.323682180
0.605505370 0.683651810 0.535092710
0.308139370 0.780136580 0.472331000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47058555 0.22145237 0.49028937
0.55713890 0.46458705 0.40298901
0.32662712 0.35299372 0.67982432
0.36982268 0.58575002 0.54681941
0.33109104 0.22324655 0.57800511
0.60015822 0.31239419 0.44526382
0.29820675 0.51542980 0.67770478
0.50376902 0.61077976 0.45299208
0.32697534 0.10030007 0.66211112
0.21577638 0.23061829 0.48283462
0.65951804 0.25539353 0.32230974
0.69422856 0.32054060 0.56026427
0.15201757 0.54118762 0.66784452
0.35491745 0.56930258 0.80389816
0.35182698 0.82225118 0.42680173
0.48378178 0.68250226 0.32368218
0.60550537 0.68365181 0.53509271
0.30813937 0.78013658 0.47233100
position of ions in cartesian coordinates (Angst):
4.70585550 2.21452370 4.90289370
5.57138900 4.64587050 4.02989010
3.26627120 3.52993720 6.79824320
3.69822680 5.85750020 5.46819410
3.31091040 2.23246550 5.78005110
6.00158220 3.12394190 4.45263820
2.98206750 5.15429800 6.77704780
5.03769020 6.10779760 4.52992080
3.26975340 1.00300070 6.62111120
2.15776380 2.30618290 4.82834620
6.59518040 2.55393530 3.22309740
6.94228560 3.20540600 5.60264270
1.52017570 5.41187620 6.67844520
3.54917450 5.69302580 8.03898160
3.51826980 8.22251180 4.26801730
4.83781780 6.82502260 3.23682180
6.05505370 6.83651810 5.35092710
3.08139370 7.80136580 4.72331000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3763971E+03 (-0.1427459E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -2896.15320932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28750380
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00257237
eigenvalues EBANDS = -265.24268883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.39714547 eV
energy without entropy = 376.39971783 energy(sigma->0) = 376.39800292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3730339E+03 (-0.3610629E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -2896.15320932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28750380
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00628597
eigenvalues EBANDS = -638.28540852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.36328412 eV
energy without entropy = 3.35699815 energy(sigma->0) = 3.36118880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9969916E+02 (-0.9936778E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -2896.15320932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28750380
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01487954
eigenvalues EBANDS = -737.99315940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.33587319 eV
energy without entropy = -96.35075273 energy(sigma->0) = -96.34083304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4529935E+01 (-0.4519211E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -2896.15320932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28750380
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01953675
eigenvalues EBANDS = -742.52775200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.86580859 eV
energy without entropy = -100.88534534 energy(sigma->0) = -100.87232084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9101862E-01 (-0.9098103E-01)
number of electron 50.0000043 magnetization
augmentation part 2.6961871 magnetization
Broyden mixing:
rms(total) = 0.22611E+01 rms(broyden)= 0.22603E+01
rms(prec ) = 0.27632E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -2896.15320932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28750380
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01918654
eigenvalues EBANDS = -742.61842042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.95682721 eV
energy without entropy = -100.97601375 energy(sigma->0) = -100.96322273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8588105E+01 (-0.3071540E+01)
number of electron 50.0000036 magnetization
augmentation part 2.1282600 magnetization
Broyden mixing:
rms(total) = 0.11834E+01 rms(broyden)= 0.11830E+01
rms(prec ) = 0.13155E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
1.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -2997.82890476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.05124361
PAW double counting = 3146.84458062 -3085.22461211
entropy T*S EENTRO = 0.01870746
eigenvalues EBANDS = -637.64818237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.36872217 eV
energy without entropy = -92.38742962 energy(sigma->0) = -92.37495799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8560570E+00 (-0.1659487E+00)
number of electron 50.0000035 magnetization
augmentation part 2.0418334 magnetization
Broyden mixing:
rms(total) = 0.48055E+00 rms(broyden)= 0.48048E+00
rms(prec ) = 0.58531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
1.1145 1.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -3024.26948093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19373812
PAW double counting = 4845.90637477 -4784.40748264
entropy T*S EENTRO = 0.01602461
eigenvalues EBANDS = -612.37028443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.51266512 eV
energy without entropy = -91.52868973 energy(sigma->0) = -91.51800666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3803767E+00 (-0.5606225E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0614363 magnetization
Broyden mixing:
rms(total) = 0.16234E+00 rms(broyden)= 0.16232E+00
rms(prec ) = 0.22243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.1853 1.1102 1.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -3040.06486357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48437201
PAW double counting = 5607.43306959 -5545.94247251
entropy T*S EENTRO = 0.01437681
eigenvalues EBANDS = -597.47521615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13228844 eV
energy without entropy = -91.14666525 energy(sigma->0) = -91.13708071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8376552E-01 (-0.1316250E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0631339 magnetization
Broyden mixing:
rms(total) = 0.42480E-01 rms(broyden)= 0.42459E-01
rms(prec ) = 0.86318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5900
2.4655 1.0942 1.0942 1.7059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -3055.99290383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47957419
PAW double counting = 5903.68414035 -5842.24745759
entropy T*S EENTRO = 0.01421593
eigenvalues EBANDS = -582.40453735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04852291 eV
energy without entropy = -91.06273885 energy(sigma->0) = -91.05326156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9371430E-02 (-0.4696978E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0526445 magnetization
Broyden mixing:
rms(total) = 0.30672E-01 rms(broyden)= 0.30659E-01
rms(prec ) = 0.53388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6264
2.4590 2.4590 0.9338 1.1401 1.1401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -3066.26450501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88433060
PAW double counting = 5919.49253455 -5858.07014229
entropy T*S EENTRO = 0.01432846
eigenvalues EBANDS = -572.51414317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03915148 eV
energy without entropy = -91.05347994 energy(sigma->0) = -91.04392764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4546765E-02 (-0.1184143E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0593063 magnetization
Broyden mixing:
rms(total) = 0.13594E-01 rms(broyden)= 0.13587E-01
rms(prec ) = 0.29511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6515
2.7945 2.1619 1.7311 0.9332 1.1440 1.1440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -3067.38418717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78682737
PAW double counting = 5834.38622909 -5772.91815450
entropy T*S EENTRO = 0.01421355
eigenvalues EBANDS = -571.34707196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04369825 eV
energy without entropy = -91.05791179 energy(sigma->0) = -91.04843610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.3240694E-02 (-0.3649844E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0616064 magnetization
Broyden mixing:
rms(total) = 0.14682E-01 rms(broyden)= 0.14680E-01
rms(prec ) = 0.22629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7496
3.4572 2.6578 1.8243 1.0176 1.0176 1.1362 1.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -3070.13518814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86630988
PAW double counting = 5846.57675195 -5785.10063297
entropy T*S EENTRO = 0.01418471
eigenvalues EBANDS = -568.68680975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04693894 eV
energy without entropy = -91.06112365 energy(sigma->0) = -91.05166718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.3693588E-02 (-0.2746031E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0571591 magnetization
Broyden mixing:
rms(total) = 0.55683E-02 rms(broyden)= 0.55613E-02
rms(prec ) = 0.99720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8036
4.2781 2.5401 2.2495 1.1243 1.1243 1.0532 1.0298 1.0298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -3071.87958734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89440669
PAW double counting = 5852.63539088 -5791.16462598
entropy T*S EENTRO = 0.01422646
eigenvalues EBANDS = -566.96888863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05063253 eV
energy without entropy = -91.06485899 energy(sigma->0) = -91.05537468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2534485E-02 (-0.5829038E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0564890 magnetization
Broyden mixing:
rms(total) = 0.57849E-02 rms(broyden)= 0.57840E-02
rms(prec ) = 0.81233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9011
5.3121 2.6196 2.4568 1.5561 0.9170 1.0845 1.0845 1.0395 1.0395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -3072.67517860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91693391
PAW double counting = 5863.73151024 -5802.26213228
entropy T*S EENTRO = 0.01422401
eigenvalues EBANDS = -566.19696968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05316701 eV
energy without entropy = -91.06739103 energy(sigma->0) = -91.05790835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2622087E-02 (-0.3375839E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0570944 magnetization
Broyden mixing:
rms(total) = 0.30804E-02 rms(broyden)= 0.30799E-02
rms(prec ) = 0.43773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9804
6.3197 2.7852 2.4327 2.0424 1.0959 1.0959 0.9460 0.9460 1.0700 1.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -3072.84904946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91203327
PAW double counting = 5859.55628983 -5798.08758996
entropy T*S EENTRO = 0.01422579
eigenvalues EBANDS = -566.02014395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05578910 eV
energy without entropy = -91.07001489 energy(sigma->0) = -91.06053103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9688908E-03 (-0.3002326E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0586050 magnetization
Broyden mixing:
rms(total) = 0.25410E-02 rms(broyden)= 0.25392E-02
rms(prec ) = 0.33693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0548
6.7395 3.3390 2.6179 2.0104 1.5119 1.1293 1.1293 1.1430 1.1430 0.9200
0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -3072.64887176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89554075
PAW double counting = 5852.73393066 -5791.26230038
entropy T*S EENTRO = 0.01421784
eigenvalues EBANDS = -566.20772049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05675799 eV
energy without entropy = -91.07097583 energy(sigma->0) = -91.06149727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.5939171E-03 (-0.1058039E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0581221 magnetization
Broyden mixing:
rms(total) = 0.10842E-02 rms(broyden)= 0.10833E-02
rms(prec ) = 0.14028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0322
7.1499 3.5985 2.6272 2.1852 1.7888 1.0963 1.0963 1.1074 1.1074 0.9142
0.9142 0.8010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -3072.68825268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89766108
PAW double counting = 5855.84088586 -5794.37012595
entropy T*S EENTRO = 0.01421583
eigenvalues EBANDS = -566.17018143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05735191 eV
energy without entropy = -91.07156774 energy(sigma->0) = -91.06209052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1312635E-03 (-0.1961733E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0579862 magnetization
Broyden mixing:
rms(total) = 0.68914E-03 rms(broyden)= 0.68902E-03
rms(prec ) = 0.90831E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0969
7.5568 4.0924 2.5774 2.4851 1.9549 1.1558 1.1558 1.1758 1.1758 1.0361
1.0361 0.9291 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -3072.67625210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89746067
PAW double counting = 5856.31854164 -5794.84787456
entropy T*S EENTRO = 0.01422013
eigenvalues EBANDS = -566.18202433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05748317 eV
energy without entropy = -91.07170330 energy(sigma->0) = -91.06222321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.9714093E-04 (-0.2529373E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0577619 magnetization
Broyden mixing:
rms(total) = 0.48008E-03 rms(broyden)= 0.47938E-03
rms(prec ) = 0.64152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0195
7.6482 4.2564 2.6102 2.6102 1.8095 1.1439 1.1439 1.3467 1.1692 1.1692
0.9255 0.9255 0.8828 0.6315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -3072.66815925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89751596
PAW double counting = 5856.53070100 -5795.06034785
entropy T*S EENTRO = 0.01422738
eigenvalues EBANDS = -566.18996293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05758031 eV
energy without entropy = -91.07180769 energy(sigma->0) = -91.06232277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1611718E-04 (-0.4639311E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0578509 magnetization
Broyden mixing:
rms(total) = 0.42270E-03 rms(broyden)= 0.42264E-03
rms(prec ) = 0.54238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9858
7.7284 4.5103 2.6093 2.6093 1.6730 1.6730 1.0151 1.0151 1.0942 1.0942
1.0572 1.0572 0.9393 0.9393 0.7724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -3072.64689198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89617423
PAW double counting = 5856.12741170 -5794.65675201
entropy T*S EENTRO = 0.01422392
eigenvalues EBANDS = -566.21020767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05759643 eV
energy without entropy = -91.07182035 energy(sigma->0) = -91.06233774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1122784E-04 (-0.2814273E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0579344 magnetization
Broyden mixing:
rms(total) = 0.18194E-03 rms(broyden)= 0.18168E-03
rms(prec ) = 0.23387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0140
7.8620 4.7547 2.7023 2.7023 2.0057 2.0057 1.0331 1.0331 1.1218 1.1218
0.9316 0.9316 0.9718 0.9718 1.0373 1.0373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -3072.64493605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89602963
PAW double counting = 5856.17245826 -5794.70171781
entropy T*S EENTRO = 0.01422043
eigenvalues EBANDS = -566.21210750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05760766 eV
energy without entropy = -91.07182809 energy(sigma->0) = -91.06234780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1133636E-04 (-0.1987638E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0579175 magnetization
Broyden mixing:
rms(total) = 0.93669E-04 rms(broyden)= 0.93556E-04
rms(prec ) = 0.11764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0142
7.9497 5.0232 2.9413 2.7201 2.1591 2.0091 1.0664 1.0664 1.1353 1.1353
1.1632 1.1632 1.0068 1.0068 0.9411 0.9411 0.8129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -3072.65405817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89659873
PAW double counting = 5856.38493348 -5794.91433763
entropy T*S EENTRO = 0.01422042
eigenvalues EBANDS = -566.20342121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05761899 eV
energy without entropy = -91.07183942 energy(sigma->0) = -91.06235914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.1706024E-05 (-0.3593633E-07)
number of electron 50.0000035 magnetization
augmentation part 2.0579175 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.78329419
-Hartree energ DENC = -3072.65671466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89677632
PAW double counting = 5856.36728730 -5794.89671821
entropy T*S EENTRO = 0.01422109
eigenvalues EBANDS = -566.20091792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05762070 eV
energy without entropy = -91.07184179 energy(sigma->0) = -91.06236106
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6834 2 -79.6300 3 -79.7301 4 -79.7594 5 -93.1686
6 -93.0744 7 -93.2133 8 -93.1737 9 -39.6838 10 -39.6451
11 -39.6717 12 -39.6443 13 -39.7452 14 -39.7355 15 -40.3521
16 -39.6340 17 -39.6495 18 -40.4382
E-fermi : -5.7176 XC(G=0): -2.5824 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3161 2.00000
2 -23.7979 2.00000
3 -23.7661 2.00000
4 -23.2271 2.00000
5 -14.2751 2.00000
6 -13.0717 2.00000
7 -13.0010 2.00000
8 -11.0464 2.00000
9 -10.4316 2.00000
10 -9.8721 2.00000
11 -9.5767 2.00000
12 -9.2634 2.00000
13 -9.1407 2.00000
14 -8.9138 2.00000
15 -8.5679 2.00000
16 -8.4767 2.00000
17 -8.0143 2.00000
18 -7.6370 2.00000
19 -7.5987 2.00000
20 -7.1470 2.00000
21 -6.9420 2.00000
22 -6.7312 2.00000
23 -6.1996 2.00343
24 -6.1894 2.00424
25 -5.8823 1.99170
26 0.1578 0.00000
27 0.3267 0.00000
28 0.4337 0.00000
29 0.6050 0.00000
30 0.8045 0.00000
31 1.3125 0.00000
32 1.4384 0.00000
33 1.4755 0.00000
34 1.5763 0.00000
35 1.7252 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3165 2.00000
2 -23.7984 2.00000
3 -23.7666 2.00000
4 -23.2276 2.00000
5 -14.2753 2.00000
6 -13.0722 2.00000
7 -13.0012 2.00000
8 -11.0470 2.00000
9 -10.4306 2.00000
10 -9.8724 2.00000
11 -9.5779 2.00000
12 -9.2639 2.00000
13 -9.1419 2.00000
14 -8.9139 2.00000
15 -8.5681 2.00000
16 -8.4777 2.00000
17 -8.0147 2.00000
18 -7.6377 2.00000
19 -7.5997 2.00000
20 -7.1479 2.00000
21 -6.9430 2.00000
22 -6.7325 2.00000
23 -6.1968 2.00364
24 -6.1899 2.00420
25 -5.8883 2.00492
26 0.2613 0.00000
27 0.3749 0.00000
28 0.4661 0.00000
29 0.6547 0.00000
30 0.7833 0.00000
31 0.9561 0.00000
32 1.3671 0.00000
33 1.5386 0.00000
34 1.5811 0.00000
35 1.7295 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3165 2.00000
2 -23.7984 2.00000
3 -23.7667 2.00000
4 -23.2275 2.00000
5 -14.2744 2.00000
6 -13.0745 2.00000
7 -13.0014 2.00000
8 -11.0445 2.00000
9 -10.4097 2.00000
10 -9.8916 2.00000
11 -9.5914 2.00000
12 -9.2891 2.00000
13 -9.1404 2.00000
14 -8.9109 2.00000
15 -8.5191 2.00000
16 -8.4708 2.00000
17 -8.0390 2.00000
18 -7.6245 2.00000
19 -7.5993 2.00000
20 -7.1518 2.00000
21 -6.9370 2.00000
22 -6.7476 2.00000
23 -6.2075 2.00289
24 -6.1922 2.00400
25 -5.8767 1.97779
26 0.2289 0.00000
27 0.4195 0.00000
28 0.4815 0.00000
29 0.6084 0.00000
30 0.8893 0.00000
31 1.1755 0.00000
32 1.2734 0.00000
33 1.5024 0.00000
34 1.5717 0.00000
35 1.6933 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3165 2.00000
2 -23.7984 2.00000
3 -23.7666 2.00000
4 -23.2275 2.00000
5 -14.2753 2.00000
6 -13.0720 2.00000
7 -13.0012 2.00000
8 -11.0469 2.00000
9 -10.4316 2.00000
10 -9.8726 2.00000
11 -9.5771 2.00000
12 -9.2639 2.00000
13 -9.1417 2.00000
14 -8.9142 2.00000
15 -8.5685 2.00000
16 -8.4761 2.00000
17 -8.0155 2.00000
18 -7.6377 2.00000
19 -7.5997 2.00000
20 -7.1483 2.00000
21 -6.9408 2.00000
22 -6.7323 2.00000
23 -6.2001 2.00339
24 -6.1915 2.00406
25 -5.8843 1.99626
26 0.2400 0.00000
27 0.3940 0.00000
28 0.5323 0.00000
29 0.5851 0.00000
30 0.7690 0.00000
31 0.8697 0.00000
32 1.3433 0.00000
33 1.5376 0.00000
34 1.6572 0.00000
35 1.7840 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3165 2.00000
2 -23.7984 2.00000
3 -23.7665 2.00000
4 -23.2276 2.00000
5 -14.2744 2.00000
6 -13.0747 2.00000
7 -13.0014 2.00000
8 -11.0444 2.00000
9 -10.4085 2.00000
10 -9.8913 2.00000
11 -9.5923 2.00000
12 -9.2891 2.00000
13 -9.1411 2.00000
14 -8.9106 2.00000
15 -8.5183 2.00000
16 -8.4716 2.00000
17 -8.0389 2.00000
18 -7.6246 2.00000
19 -7.5994 2.00000
20 -7.1518 2.00000
21 -6.9374 2.00000
22 -6.7477 2.00000
23 -6.2063 2.00297
24 -6.1896 2.00423
25 -5.8820 1.99092
26 0.3000 0.00000
27 0.5202 0.00000
28 0.5535 0.00000
29 0.6520 0.00000
30 0.8945 0.00000
31 0.9468 0.00000
32 1.2776 0.00000
33 1.4293 0.00000
34 1.4532 0.00000
35 1.6086 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3164 2.00000
2 -23.7985 2.00000
3 -23.7666 2.00000
4 -23.2275 2.00000
5 -14.2744 2.00000
6 -13.0745 2.00000
7 -13.0013 2.00000
8 -11.0446 2.00000
9 -10.4094 2.00000
10 -9.8917 2.00000
11 -9.5913 2.00000
12 -9.2892 2.00000
13 -9.1410 2.00000
14 -8.9110 2.00000
15 -8.5190 2.00000
16 -8.4699 2.00000
17 -8.0396 2.00000
18 -7.6245 2.00000
19 -7.5992 2.00000
20 -7.1519 2.00000
21 -6.9353 2.00000
22 -6.7476 2.00000
23 -6.2073 2.00291
24 -6.1934 2.00391
25 -5.8778 1.98061
26 0.3115 0.00000
27 0.4048 0.00000
28 0.5573 0.00000
29 0.6603 0.00000
30 0.9364 0.00000
31 0.9764 0.00000
32 1.2234 0.00000
33 1.3756 0.00000
34 1.5767 0.00000
35 1.6665 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3164 2.00000
2 -23.7982 2.00000
3 -23.7667 2.00000
4 -23.2277 2.00000
5 -14.2753 2.00000
6 -13.0721 2.00000
7 -13.0012 2.00000
8 -11.0470 2.00000
9 -10.4304 2.00000
10 -9.8724 2.00000
11 -9.5778 2.00000
12 -9.2639 2.00000
13 -9.1425 2.00000
14 -8.9139 2.00000
15 -8.5680 2.00000
16 -8.4764 2.00000
17 -8.0153 2.00000
18 -7.6377 2.00000
19 -7.6000 2.00000
20 -7.1484 2.00000
21 -6.9414 2.00000
22 -6.7324 2.00000
23 -6.1964 2.00367
24 -6.1911 2.00410
25 -5.8893 2.00714
26 0.2432 0.00000
27 0.4104 0.00000
28 0.5620 0.00000
29 0.6974 0.00000
30 0.8477 0.00000
31 1.0124 0.00000
32 1.2269 0.00000
33 1.3634 0.00000
34 1.5390 0.00000
35 1.6156 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3160 2.00000
2 -23.7980 2.00000
3 -23.7663 2.00000
4 -23.2272 2.00000
5 -14.2743 2.00000
6 -13.0744 2.00000
7 -13.0011 2.00000
8 -11.0440 2.00000
9 -10.4080 2.00000
10 -9.8910 2.00000
11 -9.5919 2.00000
12 -9.2887 2.00000
13 -9.1414 2.00000
14 -8.9103 2.00000
15 -8.5179 2.00000
16 -8.4702 2.00000
17 -8.0390 2.00000
18 -7.6239 2.00000
19 -7.5989 2.00000
20 -7.1514 2.00000
21 -6.9355 2.00000
22 -6.7471 2.00000
23 -6.2056 2.00301
24 -6.1904 2.00416
25 -5.8824 1.99184
26 0.3190 0.00000
27 0.4895 0.00000
28 0.5758 0.00000
29 0.6948 0.00000
30 0.9934 0.00000
31 1.1432 0.00000
32 1.2236 0.00000
33 1.2976 0.00000
34 1.5148 0.00000
35 1.5626 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.760 -0.044 -0.020 0.004 0.055 0.025 -0.006
-16.760 20.566 0.056 0.026 -0.006 -0.070 -0.032 0.007
-0.044 0.056 -10.251 0.012 -0.038 12.663 -0.016 0.051
-0.020 0.026 0.012 -10.251 0.062 -0.016 12.663 -0.083
0.004 -0.006 -0.038 0.062 -10.343 0.051 -0.083 12.786
0.055 -0.070 12.663 -0.016 0.051 -15.563 0.022 -0.069
0.025 -0.032 -0.016 12.663 -0.083 0.022 -15.562 0.111
-0.006 0.007 0.051 -0.083 12.786 -0.069 0.111 -15.727
total augmentation occupancy for first ion, spin component: 1
3.004 0.570 0.152 0.069 -0.015 0.062 0.028 -0.006
0.570 0.139 0.142 0.065 -0.015 0.028 0.013 -0.003
0.152 0.142 2.266 -0.029 0.077 0.282 -0.018 0.053
0.069 0.065 -0.029 2.287 -0.116 -0.018 0.286 -0.084
-0.015 -0.015 0.077 -0.116 2.453 0.053 -0.084 0.408
0.062 0.028 0.282 -0.018 0.053 0.039 -0.005 0.015
0.028 0.013 -0.018 0.286 -0.084 -0.005 0.041 -0.024
-0.006 -0.003 0.053 -0.084 0.408 0.015 -0.024 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 69.65718 1245.08701 -209.96301 -56.74547 -67.41849 -732.39813
Hartree 784.95001 1690.49792 597.21001 -49.96507 -46.48584 -475.87070
E(xc) -204.56430 -203.95763 -204.83180 -0.04232 -0.12981 -0.66435
Local -1433.18045 -3494.61113 -975.60819 108.46601 110.66036 1183.64098
n-local 13.92163 14.40945 16.12084 0.41209 0.28198 0.43373
augment 7.70856 6.92925 7.78340 -0.10276 0.06963 0.78392
Kinetic 751.06289 733.15080 757.45939 -3.76803 3.49811 24.69918
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9114375 -0.9612835 -4.2963177 -1.7455424 0.4759444 0.6246318
in kB -4.6646392 -1.5401466 -6.8834628 -2.7966685 0.7625473 1.0007708
external PRESSURE = -4.3627495 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.373E+02 0.193E+03 0.645E+02 0.391E+02 -.211E+03 -.727E+02 -.187E+01 0.179E+02 0.822E+01 -.124E-04 -.257E-03 -.170E-04
-.120E+03 -.405E+02 0.167E+03 0.122E+03 0.415E+02 -.186E+03 -.190E+01 -.119E+01 0.194E+02 0.398E-04 0.102E-03 0.546E-04
0.708E+02 0.665E+02 -.195E+03 -.661E+02 -.729E+02 0.215E+03 -.473E+01 0.645E+01 -.203E+02 -.187E-03 0.107E-03 -.224E-03
0.914E+02 -.145E+03 0.371E+01 -.103E+03 0.153E+03 -.106E+02 0.117E+02 -.834E+01 0.693E+01 -.215E-06 0.274E-03 0.149E-03
0.118E+03 0.141E+03 -.105E+02 -.120E+03 -.143E+03 0.103E+02 0.267E+01 0.198E+01 0.165E+00 0.892E-04 -.297E-03 -.247E-03
-.169E+03 0.785E+02 0.381E+02 0.172E+03 -.785E+02 -.383E+02 -.340E+01 0.432E-01 0.183E+00 -.887E-04 -.165E-03 0.820E-05
0.107E+03 -.862E+02 -.134E+03 -.109E+03 0.875E+02 0.137E+03 0.197E+01 -.137E+01 -.290E+01 -.246E-05 0.402E-03 -.615E-04
-.749E+02 -.158E+03 0.560E+02 0.784E+02 0.160E+03 -.576E+02 -.330E+01 -.173E+01 0.159E+01 -.160E-03 0.897E-04 0.913E-04
0.112E+02 0.420E+02 -.277E+02 -.113E+02 -.446E+02 0.294E+02 0.845E-01 0.263E+01 -.180E+01 -.683E-05 -.452E-04 -.181E-04
0.456E+02 0.142E+02 0.276E+02 -.479E+02 -.141E+02 -.295E+02 0.240E+01 -.144E+00 0.199E+01 0.412E-05 -.234E-04 0.307E-05
-.312E+02 0.235E+02 0.404E+02 0.325E+02 -.250E+02 -.431E+02 -.129E+01 0.120E+01 0.273E+01 0.606E-05 -.301E-04 -.204E-04
-.458E+02 0.710E+01 -.297E+02 0.478E+02 -.699E+01 0.321E+02 -.199E+01 -.183E+00 -.244E+01 0.167E-04 -.748E-05 0.161E-04
0.513E+02 -.150E+02 -.105E+02 -.544E+02 0.156E+02 0.102E+02 0.313E+01 -.549E+00 0.202E+00 -.123E-05 0.200E-04 0.259E-04
-.611E+01 -.231E+02 -.492E+02 0.737E+01 0.243E+02 0.519E+02 -.122E+01 -.115E+01 -.274E+01 -.371E-05 0.443E-04 0.952E-05
-.403E+00 -.303E+02 0.232E+02 0.288E+01 0.332E+02 -.261E+02 -.281E+01 -.278E+01 0.300E+01 0.275E-05 -.677E-06 0.350E-04
-.185E+01 -.308E+02 0.446E+02 0.125E+01 0.322E+02 -.471E+02 0.344E+00 -.149E+01 0.279E+01 0.223E-05 0.327E-04 -.598E-05
-.391E+02 -.332E+02 -.184E+02 0.412E+02 0.347E+02 0.201E+02 -.212E+01 -.154E+01 -.169E+01 -.286E-04 0.186E-04 0.841E-06
0.298E+02 -.165E+02 -.199E+01 -.327E+02 0.141E+02 0.481E+01 0.292E+01 0.279E+01 -.299E+01 0.321E-04 0.134E-04 0.179E-04
-----------------------------------------------------------------------------------------------
-.542E+00 -.125E+02 -.123E+02 0.213E-13 -.711E-13 -.382E-13 0.550E+00 0.125E+02 0.123E+02 -.298E-03 0.279E-03 -.183E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70586 2.21452 4.90289 -0.057104 0.049737 0.016908
5.57139 4.64587 4.02989 0.144212 -0.129652 0.052726
3.26627 3.52994 6.79824 -0.014697 0.027006 -0.093267
3.69823 5.85750 5.46819 0.025415 -0.092713 0.014190
3.31091 2.23247 5.78005 -0.002518 -0.086634 -0.043332
6.00158 3.12394 4.45264 -0.002982 -0.021130 -0.018010
2.98207 5.15430 6.77705 0.106105 -0.024678 -0.123915
5.03769 6.10780 4.52992 0.121202 -0.021545 -0.011375
3.26975 1.00300 6.62111 0.005679 0.078911 -0.068408
2.15776 2.30618 4.82835 0.086107 -0.019993 0.074693
6.59518 2.55394 3.22310 0.057701 -0.226173 0.038381
6.94229 3.20541 5.60264 0.086755 -0.077558 0.010461
1.52018 5.41188 6.67845 0.011737 0.003765 -0.042497
3.54917 5.69303 8.03898 0.039150 0.057647 -0.005964
3.51827 8.22251 4.26802 -0.329789 0.176656 0.122181
4.83782 6.82502 3.23682 -0.256926 -0.031750 0.252624
6.05505 6.83652 5.35093 -0.064937 -0.108431 0.000085
3.08139 7.80137 4.72331 0.044889 0.446534 -0.175481
-----------------------------------------------------------------------------------
total drift: 0.007563 -0.006123 0.009442
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0576207005 eV
energy without entropy= -91.0718417894 energy(sigma->0) = -91.06236106
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.970 0.005 4.211
2 1.237 2.980 0.005 4.223
3 1.239 2.965 0.005 4.209
4 1.234 2.974 0.005 4.213
5 0.672 0.950 0.300 1.922
6 0.673 0.961 0.309 1.943
7 0.672 0.952 0.302 1.926
8 0.672 0.950 0.304 1.926
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.71 1.23 26.11
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.082
User time (sec): 160.146
System time (sec): 0.936
Elapsed time (sec): 161.416
Maximum memory used (kb): 889740.
Average memory used (kb): N/A
Minor page faults: 173083
Major page faults: 0
Voluntary context switches: 4736